Final Magnetic Moment5.031 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.715 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VCr(P2O7)2 |
Band Gap2.088 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 230.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 288.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 291.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 225.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 115.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 168.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 230.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 230.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 225.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 115.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 112.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 230.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 288.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 173.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 137.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 97.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 288.6 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 154.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 240.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 137.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 288.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 137.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 194.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 230.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 291.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 225.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 240.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 150.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 230.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 230.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 288.6 |
InP (mp-20351) | <1 1 1> | <1 0 -1> | 120.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 230.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 230.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 173.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 173.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 288.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 173.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 288.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 -1> | 154.5 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 291.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 230.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 291.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 173.2 |
Au (mp-81) | <1 1 0> | <0 1 0> | 97.0 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 230.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4109 | 0.023 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4406 | 0.034 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3456 | 0.082 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4537 | 0.028 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4158 | 0.038 | 3 |
LiVP2O7 (mp-18911) | 0.1207 | 0.033 | 4 |
LiMoP2O7 (mp-18987) | 0.1941 | 0.000 | 4 |
LiCrP2O7 (mp-19103) | 0.0890 | 0.000 | 4 |
LiFeP2O7 (mp-19294) | 0.1269 | 0.000 | 4 |
LiScP2O7 (mp-10517) | 0.1675 | 0.000 | 4 |
Li2VCr(P2O7)2 (mp-765058) | 0.0228 | 0.004 | 5 |
Li2VCr(P2O7)2 (mp-763864) | 0.0194 | 0.003 | 5 |
Li2VCr(P2O7)2 (mp-767163) | 0.0175 | 0.003 | 5 |
Li2VCr(P2O7)2 (mp-763855) | 0.0178 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-765056) | 0.0226 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5800 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5173 | 0.330 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7450 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5451 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv P O |
Final Energy/Atom-7.2586 eV |
Corrected Energy-519.6502 eV
-519.6502 eV = -479.0690 eV (uncorrected energy) - 29.4962 eV (MP Anion Correction) - 11.0850 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)